Skip to Main content Skip to Navigation
Journal articles

Modeling the Structural Basis of Human CCR5 Chemokine Receptor Function: From Homology Model Building and Molecular Dynamics Validation to Agonist and Antagonist Docking

Abstract : This article describes the construction and validation of a three-dimensional model of the human CCR5 receptor using a homology-based approach starting from the X-ray structure of the bovine rhodopsin receptor. The reliability of the model is assessed through molecular dynamics and docking simulations using both natural agonists and a synthetic antagonist. Some important structural and functional features of the receptor cavity and the extracellular loops are identified, in agreement with data available from site-directed mutagenesis. The results of this study help to explain the structural basis for the recognition, activation, and inhibition processes of CCR5 and may provide fresh insights for the design of HIV-1 entry blockers.
Complete list of metadata

https://hal.inria.fr/inria-00434269
Contributor : David Ritchie <>
Submitted on : Saturday, November 21, 2009 - 4:33:09 PM
Last modification on : Tuesday, November 28, 2017 - 3:18:04 PM

Links full text

Identifiers

Citation

Alessandra Fano, Antonio Carrieri, David Ritchie. Modeling the Structural Basis of Human CCR5 Chemokine Receptor Function: From Homology Model Building and Molecular Dynamics Validation to Agonist and Antagonist Docking. Journal of Chemical Information and Modeling, American Chemical Society, 2006, 46 (3), pp.1223-1235. ⟨10.1021/ci050490k⟩. ⟨inria-00434269⟩

Share

Metrics

Record views

108